Force fields optimized against experimental data for large compound families using CombiFF: Validation considering non-target properties and polyfunctional compounds-Reference-Cited by-同舟云学术

Force fields optimized against experimental data for large compound families using CombiFF: Validation considering non-target properties and polyfunctional compounds

Published:2023-01 Issue: Volume:118 Page:108312
ISSN:1093-3263
Container-title:Journal of Molecular Graphics and Modelling
language:en
Short-container-title:Journal of Molecular Graphics and Modelling

Author:

Oliveira Marina P.,Hünenberger Philippe H.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Elsevier BV

Subject

Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy

Reference75 articles.

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2. Systematic optimization of a fragment-based force-field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds;Oliveira;Phys. Chem. Chem. Phys.,2021

3. Development of an open-source software for isomer enumeration;Rieder;J. Cheminf.,2022

4. PubChem 2019 update: improved access to chemical data;Kim;Nucleic Acids Res.,2019

5. In Thermodynamic properties of organic compounds and their mixtures;Frenkel,2000

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